1-(3-Chlorophenyl)-4-[(3-methyl-1-phenyl-1H-pyrazol-5-YL)carbonyl]piperazine

Base Information

• Chemical Name: 1-(3-Chlorophenyl)-4-[(3-methyl-1-phenyl-1H-pyrazol-5-YL)carbonyl]piperazine
• CAS No.: 729605-21-4
• Molecular Formula: C21H21ClN4O
• Molecular Weight: 380.87100
• European Community (EC) Number: 684-708-0
• DSSTox Substance ID: DTXSID20438402
• Wikidata: Q27165490
• ChEMBL ID: CHEMBL3184174
• Mol file: 729605-21-4.mol

Synonyms:XRP44X;729605-21-4;1-(3-CHLOROPHENYL)-4-[(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)CARBONYL]PIPERAZINE;XRP-44X;(4-(3-chlorophenyl)piperazin-1-yl)(3-methyl-1-phenyl-1H-pyrazol-5-yl)methanone;[4-(3-chlorophenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone;1-(3-Chlorophenyl)-4-((3-methyl-1-phenyl-1H-pyrazol-5-yl)carbonyl)piperazine;XRP 44X;MLS006010688;SCHEMBL6259088;XRP 44 X;XRP-44-X;CHEMBL3184174;CHEBI:93787;DTXSID20438402;NPHPNBGYPKBDDB-UHFFFAOYSA-N;AMY23625;AKOS024457429;XRP44X, >=98% (HPLC);NCGC00346805-01;NCGC00346805-02;AS-55849;SMR004701669;HY-107753;CS-0029479;Q27165490;Ras-Net (Elk-3) Pathway Inhibitor, XRP44X - CAS 729605-21-4;1-(3-chlorophenyl)-4-(3-methyl-1-phenyl-1H-pyrazole-5-carbonyl)piperazine;[4-(3-Chlorophenyl)-1-piperazinyl](3-methyl-1-phenyl-1H-pyrazol-5-yl)methanone;[4-(3-chlorophenyl)-1-piperazinyl]-(5-methyl-2-phenyl-3-pyrazolyl)methanone;[4-(3-chlorophenyl)piperazin-1-yl](5-methyl-2-phenyl-2H-pyrazol-3-yl)-methanone;[4-(3-Chlorophenyl)piperazin-1-yl](5-methyl-2-phenyl-2H-pyrazol-3-yl)methanone;1-(3-Chlorophenyl)-4-[(3-methyl-1-phenyl-1H-pyrazol-5-y l)carbonyl]piperazine

Chemical Property of 1-(3-Chlorophenyl)-4-[(3-methyl-1-phenyl-1H-pyrazol-5-YL)carbonyl]piperazine

Chemical Property:

• Melting Point: 136-140 0C
• Boiling Point: 591.1±50.0 °C(Predicted)
• PKA: 1.79±0.20(Predicted)
• PSA: 41.37000
• Density: 1.27±0.1 g/cm3(Predicted)
• LogP: 3.79940
• Storage Temp.: Store at RT
• Solubility.: DMSO: ≥20mg/mL
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 380.1403890
• Heavy Atom Count: 27
• Complexity: 504

Purity/Quality:

95% ^*data from raw suppliers

XRP44X ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 25
• Safety Statements: 45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=NN(C(=C1)C(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl)C4=CC=CC=C4
• Uses: XRP44X, is a Ras-Net (Elk-3) pathway inhibitor; tubulin polymerization inhibitor Colchicine binding site.XRP44X is used as an anti-cancer drug targeting epidermal growth factor receptor.

Technology Process of 1-(3-Chlorophenyl)-4-[(3-methyl-1-phenyl-1H-pyrazol-5-YL)carbonyl]piperazine

There total 1 articles about 1-(3-Chlorophenyl)-4-[(3-methyl-1-phenyl-1H-pyrazol-5-YL)carbonyl]piperazine which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

3-methyl-1-phenyl-1H-pyrazole-5-carboxylic acid (1136-76-1) + N-(m-chlorophenyl)piperazine (6640-24-0) → XRP44X (729605-21-4)

Guidance literature:

3-methyl-1-phenyl-1H-pyrazole-5-carboxylic acid; With oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; at 0 - 20 ℃; for 3h;

N-(m-chlorophenyl)piperazine; With triethylamine; In tetrahydrofuran; at 20 ℃; for 18h;

Reference yield:

XRP44X (729605-21-4) → [4-(3-Chlorophenyl)piperazin-1-yl](5-methyl-2-phenyl-2H-pyrazol-3-yl)-methanethione

Guidance literature:

With Lawessons reagent; In toluene; for 1.5h; Heating / reflux;

Reference yield:

XRP44X (729605-21-4) → [4-(4-bromo-3-chlorophenyl)piperazin-1-yl](5-methyl-2-phenyl-2H-pyrazol-3-yl)methanone

Guidance literature:

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); In tetrachloromethane; for 3h; reflux; white light irradiation;

upstream raw materials:

3-methyl-1-phenyl-1H-pyrazole-5-carboxylic acid

N-(m-chlorophenyl)piperazine